Molecule

ID:52670

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O
Molecular Mass
222.67084
Exact Mass
222.05599066
Charge
0
InChI
InChI=1S/C11H11ClN2O/c1-7(2)15-8-3-4-10-9(5-8)11(12)14-6-13-10/h3-7H,1-2H3
InChIKey
FKMDJWCZSDSMHV-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc2c(c1)c(Cl)ncn2)C
Isomeric Smiles
c1(ccc2c(c1)c(ncn2)Cl)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8649817
LogD (pH = 7.4)
2.864996
Log P
2.8649962
Molar Refractivity
60.2972
Polarizability
24.185066
Polar Surface Area
35.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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